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cheminfo / chromatography

Tools for storing, search and analyze GC/MS spectra
https://cheminfo.github.io/chromatography
MIT License
9 stars 5 forks source link

feat: add deconvolution method #45

Closed jobo322 closed 3 years ago

jobo322 commented 3 years ago

estimation of the number of components (pure) and decomposition into estimated pure mass spectra and composition profile.

lpatiny commented 3 years ago

Please create the 'matrix' method in a separate file. Something like 'merge'. Also make separate testcase for this matrix method.

Please also put the 2 other methods in different files with corresponding testcase as well.

Please also don't forget JSDoc so that we have a good documentation about the method, the parameters it accepts and what is does.